Systematic determination of a material’s magnetic ground state from first principles

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{
  "revision": 5, 
  "id": "2036", 
  "created": "2023-12-20T06:24:46.891525+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:5m-2t", 
    "status": "published", 
    "title": "Systematic determination of a material\u2019s magnetic ground state from first principles", 
    "mcid": "2024.5", 
    "license_addendum": null, 
    "_files": [
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        "description": "FePS3 ground state magnetic data", 
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        "checksum": "md5:653cd5334436fb3b69e43352704083bf"
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        "description": "CuO ground state magnetic data", 
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      {
        "description": "Python script to generate SpinIO object and use the TB2J package utilities", 
        "key": "TB2J_yaml.py", 
        "size": 624, 
        "checksum": "md5:6d73b882212a0fbc84e156f454ac851c"
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    ], 
    "owner": 1219, 
    "_oai": {
      "id": "oai:materialscloud.org:2036"
    }, 
    "keywords": [
      "magnetic structure", 
      "linear spin wave theory", 
      "DFT+U"
    ], 
    "conceptrecid": "2035", 
    "is_last": true, 
    "references": [
      {
        "type": "Preprint", 
        "doi": "10.21203/rs.3.rs-3179548/v1", 
        "citation": "A. T. Mora, X. He, E. Bousquet, L. Wirtz, A. Romero, Systematic determination of a material\u2019s magnetic ground state from first principles (2023)"
      }
    ], 
    "publication_date": "Jan 08, 2024, 10:02:57", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "2036", 
    "description": "We present a self-consistent method based on first-principles calculations to determine the magnetic ground state of materials, regardless of their dimensionality. Our methodology is founded on satisfying the stability conditions derived from the linear spin wave theory (LSWT) by optimizing the magnetic structure iteratively. We demonstrate the effectiveness of our method by successfully predicting the experimental magnetic structures of NiO, FePS\u2083, FeP, MnF\u2082, FeCl\u2082, and CuO. In each case, we compared our results with available experimental data and existing theoretical calculations reported in the literature. Finally, we discuss the validity of the method and the possible extensions.", 
    "version": 1, 
    "contributors": [
      {
        "email": "at00021@mix.wvu.edu", 
        "affiliations": [
          "Department of Physics and Astronomy, West Virginia University, Morgantown, WV 26505-6315, USA"
        ], 
        "familyname": "Tellez-Mora", 
        "givennames": "Andres"
      }, 
      {
        "affiliations": [
          "Physique Th\u00e9orique des Mat\u00e9riaux, QMAT, CESAM, Universit\u00e9 de Li\u00e9ge, B-4000 Sart-Tilman, Belgium"
        ], 
        "familyname": "He", 
        "givennames": "Xu"
      }, 
      {
        "affiliations": [
          "Physique Th\u00e9orique des Mat\u00e9riaux, QMAT, CESAM, Universit\u00e9 de Li\u00e9ge, B-4000 Sart-Tilman, Belgium"
        ], 
        "familyname": "Bousquet", 
        "givennames": "Eric"
      }, 
      {
        "affiliations": [
          "Physics and Materials Science Research Unit, University of Luxembourg, 162a avenue de la F\u00e4\u0131encerie, L-1511 Luxembourg, Luxembourg"
        ], 
        "familyname": "Wirtz", 
        "givennames": "Ludger"
      }, 
      {
        "affiliations": [
          "Department of Physics and Astronomy, West Virginia University, Morgantown, WV 26505-6315, USA"
        ], 
        "familyname": "Romero", 
        "givennames": "Aldo"
      }
    ], 
    "edited_by": 576
  }, 
  "updated": "2024-01-08T09:02:57.708408+00:00"
}